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trans-2,3-Diphenyl-2-butene

PubChem CID
5354163
Structure
trans-2,3-Diphenyl-2-butene_small.png
trans-2,3-Diphenyl-2-butene_3D_Structure.png
trans-2,3-Diphenyl-2-butene__Crystal_Structure.png
Molecular Formula
Synonyms
  • TRANS-2,3-DIPHENYL-2-BUTENE
  • 782-06-9
  • 2,3-Diphenyl-2-butene
  • NSC2015
  • 2510-98-7
Molecular Weight
208.30 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
trans-2,3-Diphenyl-2-butene.png

1.2 3D Conformer

1.3 Crystal Structures

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COD Number
Associated Article
Harada, Jun; Ogawa, Keiichiro. What Molecules Are Likely or Unlikely To Undergo Pedal Motions in Crystals?. Crystal Growth & Design 2014;14(10):5182-. DOI: 10.1021/cg500962y
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 1 21/n 1
Hall space group symbol
-P 2yn
Space group number
14
a
5.8389 Å
b
17.2035 Å
c
6.6533 Å
α
90 °
β
112.747 °
γ
90 °
Z
2
Z'
0.5
Residual factor
0.0563

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(E)-3-phenylbut-2-en-2-yl]benzene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C16H16/c1-13(15-9-5-3-6-10-15)14(2)16-11-7-4-8-12-16/h3-12H,1-2H3/b14-13+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

ATYQGOFMEQUNMJ-BUHFOSPRSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C/C(=C(/C)\C1=CC=CC=C1)/C2=CC=CC=C2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C16H16
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

782-06-9

2.3.2 Nikkaji Number

2.3.3 NSC Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
208.30 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
208.125200510 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
208.125200510 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
211
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 SpringerMaterials Properties

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

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NIST Number
243755
Library
Main library
Total Peaks
112
m/z Top Peak
208
m/z 2nd Highest
193
m/z 3rd Highest
178
Thumbnail
Thumbnail
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Source of Spectrum
QB-18-226-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

7.3 Thieme References

7.4 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Disease Co-Occurrences in Patents

8.5 Chemical-Gene Co-Occurrences in Patents

9 Biological Test Results

9.1 BioAssay Results

10 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Benzene, 1,1'-(1,2-dimethyl-1,2-ethenediyl)bis-, (E)-
    http://www.nist.gov/srd/nist1a.cfm
  5. SpectraBase
    Benzene, 1,1'-(1,2-dimethyl-1,2-ethenediyl)bis-, (E)-
    https://spectrabase.com/spectrum/2rFlIqaEJE
    Benzene, 1,1'-(1,2-dimethyl-1,2-ethenediyl)bis-, (E)-
    https://spectrabase.com/spectrum/C5CP8M271pT
  6. Springer Nature
  7. SpringerMaterials
  8. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  9. PubChem
  10. PATENTSCOPE (WIPO)
CONTENTS